1-{9-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(propan-2-yloxy)ethan-1-one

• ChemBase编号: 639477
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: N1(C(=O)COC(C)C)CC(C2(CC1)CCN(Cc1n(cnc1)CC)CC2)CO
• Canonical SMILES: CCn1cncc1CN1CCC2(CC1)CCN(CC2CO)C(=O)COC(C)C
• InChI: InChI=1S/C21H36N4O3/c1-4-24-16-22-11-19(24)13-23-8-5-21(6-9-23)7-10-25(12-18(21)14-26)20(27)15-28-17(2)3/h11,16-18,26H,4-10,12-15H2,1-3H3
• InChIKey: JRCOCNIIVUQUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 1-{9-[(3-ethylimidazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-isopropoxyethanone
• 别名: [9-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(isopropoxyacetyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.412889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1791098
• LogD (pH = 7.4): -1.0989867
• Log P: -0.22679953
• 摩尔折射率: 110.9624 cm^3
• 极化性: 42.807137 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.19
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7